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Showing metabocard for 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide (HMDB0059972)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-04-09 21:17:04 UTC
Update Date2021-09-14 15:29:56 UTC
HMDB IDHMDB0059972
Secondary Accession Numbers
  • HMDB59972
Metabolite Identification
Common Name4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
Description4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563865999
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059972 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)


  Mrv1652304062013102D          

 30 31  0  0  0  0            999 V2000
   -0.0884   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8048   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5193   -1.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2338   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2338   -2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5193   -3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8048   -2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482   -3.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5193   -4.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904   -3.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6627   -2.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482   -0.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904   -1.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059972 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

HMDB0059972
     RDKit          3D
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
 56 57  0  0  0  0  0  0  0  0999 V2000
    1.2182   -1.8941    0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.8532    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -0.0889    2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    1.1591    1.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    0.9942    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.2981   -0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    0.2348    1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    0.2186    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405   -0.7980   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207   -0.8347   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799    0.1684   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0586    0.1135   -2.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086    1.1854   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603    2.1926   -0.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    1.2191    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -0.5065    0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -1.3283   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.7591   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -0.5479   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959   -1.2825   -1.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -1.2029   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -2.2287    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -2.1256    1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8309   -2.1201    0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766    0.1554   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2847    0.8662   -1.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617    0.9910    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982    2.3010    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.8945   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214    1.1307   -2.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -0.6872    3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    0.2423    3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    1.7660    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    1.8448    2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    1.9776    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    0.9059   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -0.8247    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.7520    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -1.5971   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795   -1.6493   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539    0.8437   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    2.9757    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.0189    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -2.3654   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.4028   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -0.9017    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9537   -1.4894   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4223   -3.2705   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -1.7321    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9268   -2.0789    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435    0.0313    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2766    0.8942   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    0.5508    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955    2.5376   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    1.5971   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    1.5093   -2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 15  8  1  0
 29 19  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
M  END
Download

3D SDF for HMDB0059972 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)


  Mrv1652304062013102D          

 30 31  0  0  0  0            999 V2000
   -0.0884   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8048   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5193   -1.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2338   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2338   -2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5193   -3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8048   -2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482   -3.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5193   -4.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904   -3.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6627   -2.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482   -0.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904   -1.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059972

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O12/c19-9(5-8-1-3-10(20)11(21)6-8)2-4-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h1,3,6,9,13-21,23-27H,2,4-5,7H2

> <INCHI_KEY>
KRZPFELARLSRKT-UHFFFAOYSA-N

> <FORMULA>
C18H26O12

> <MOLECULAR_WEIGHT>
434.3918

> <EXACT_MASS>
434.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.63277113618722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.618315670999999

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.273034813441559

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.43346645767458

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7389114687620717

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
96.11399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059972 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

HMDB0059972
     RDKit          3D
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
 56 57  0  0  0  0  0  0  0  0999 V2000
    1.2182   -1.8941    0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.8532    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -0.0889    2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    1.1591    1.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    0.9942    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.2981   -0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    0.2348    1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    0.2186    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405   -0.7980   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207   -0.8347   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799    0.1684   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0586    0.1135   -2.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086    1.1854   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603    2.1926   -0.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    1.2191    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -0.5065    0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -1.3283   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.7591   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -0.5479   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959   -1.2825   -1.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -1.2029   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -2.2287    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -2.1256    1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8309   -2.1201    0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766    0.1554   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2847    0.8662   -1.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617    0.9910    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982    2.3010    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.8945   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214    1.1307   -2.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -0.6872    3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    0.2423    3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    1.7660    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    1.8448    2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    1.9776    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    0.9059   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -0.8247    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.7520    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -1.5971   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795   -1.6493   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539    0.8437   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    2.9757    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.0189    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -2.3654   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.4028   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -0.9017    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9537   -1.4894   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4223   -3.2705   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -1.7321    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9268   -2.0789    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435    0.0313    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2766    0.8942   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    0.5508    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955    2.5376   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    1.5971   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    1.5093   -2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 15  8  1  0
 29 19  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
M  END
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PDB for HMDB0059972 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -0.165  -1.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.499  -2.145   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.499  -3.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.165  -4.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.169  -3.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.169  -2.145   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.165   0.165   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.502  -1.375   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.832  -4.455   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.166  -3.685   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.500  -4.455   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.166  -2.145   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.833  -3.685   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.167  -4.455   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.501  -3.685   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.167  -5.995   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -14.569  -4.048   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -15.903  -3.278   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -17.236  -4.048   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.236  -5.588   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.903  -6.358   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.569  -5.588   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.570  -3.278   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -18.570  -6.358   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -15.903  -7.898   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -13.235  -6.358   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -19.904  -4.048   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -18.570  -1.738   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -13.235  -3.278   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -11.902  -2.508   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    8                                                  
CONECT    7    1                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   30                                                       
CONECT   16   14                                                            
CONECT   17   22   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   25                                                  
CONECT   22   17   21   26                                                  
CONECT   23   19   27   28                                                  
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   23                                                            
CONECT   29   17   30                                                       
CONECT   30   29   15                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END
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3D PDB for HMDB0059972 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

COMPND    HMDB0059972
HETATM    1  O1  UNL     1       1.218  -1.894   0.968  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.568  -0.853   1.241  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.964  -0.089   2.449  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.638   1.159   1.993  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.847   0.994   1.154  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.579   0.298  -0.046  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.987   0.235   1.800  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.066   0.219   0.760  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.140  -0.798  -0.164  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.121  -0.835  -1.141  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.080   0.168  -1.227  1.00  0.00           C  
HETATM   12  O3  UNL     1       8.059   0.113  -2.220  1.00  0.00           O  
HETATM   13  C10 UNL     1       7.009   1.185  -0.305  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.960   2.193  -0.380  1.00  0.00           O  
HETATM   15  C11 UNL     1       6.023   1.219   0.674  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.466  -0.507   0.386  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.769  -1.328  -0.758  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.776  -0.759  -1.442  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.984  -0.548  -0.853  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.996  -1.282  -1.449  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.228  -1.203  -0.906  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.511  -2.229   0.187  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.650  -2.126   1.258  1.00  0.00           O  
HETATM   24  O9  UNL     1      -6.831  -2.120   0.630  1.00  0.00           O  
HETATM   25  C16 UNL     1      -5.677   0.155  -0.452  1.00  0.00           C  
HETATM   26  O10 UNL     1      -6.285   0.866  -1.485  1.00  0.00           O  
HETATM   27  C17 UNL     1      -4.562   0.991   0.122  1.00  0.00           C  
HETATM   28  O11 UNL     1      -4.998   2.301   0.268  1.00  0.00           O  
HETATM   29  C18 UNL     1      -3.430   0.895  -0.876  1.00  0.00           C  
HETATM   30  O12 UNL     1      -4.021   1.131  -2.129  1.00  0.00           O  
HETATM   31  H1  UNL     1       1.553  -0.687   3.154  1.00  0.00           H  
HETATM   32  H2  UNL     1       0.058   0.242   3.036  1.00  0.00           H  
HETATM   33  H3  UNL     1       0.909   1.766   1.368  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.873   1.845   2.837  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.257   1.978   0.843  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.505   0.906  -0.812  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.717  -0.825   1.987  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.360   0.752   2.719  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.392  -1.597  -0.110  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.180  -1.649  -1.879  1.00  0.00           H  
HETATM   41  H11 UNL     1       8.754   0.844  -2.283  1.00  0.00           H  
HETATM   42  H12 UNL     1       7.978   2.976   0.267  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.966   2.019   1.401  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.952  -2.365  -0.404  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.115  -1.403  -1.432  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.922  -0.902   0.194  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.954  -1.489  -1.730  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.422  -3.271  -0.213  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.106  -1.732   2.035  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.927  -2.079   1.594  1.00  0.00           H  
HETATM   51  H21 UNL     1      -6.444   0.031   0.340  1.00  0.00           H  
HETATM   52  H22 UNL     1      -7.277   0.894  -1.400  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.224   0.551   1.074  1.00  0.00           H  
HETATM   54  H24 UNL     1      -5.496   2.538  -0.571  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.605   1.597  -0.650  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.364   1.509  -2.766  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    7   35
CONECT    6   36
CONECT    7    8   37   38
CONECT    8    9    9   15
CONECT    9   10   39
CONECT   10   11   11   40
CONECT   11   12   13
CONECT   12   41
CONECT   13   14   15   15
CONECT   14   42
CONECT   15   43
CONECT   16   17
CONECT   17   18   44   45
CONECT   18   19
CONECT   19   20   29   46
CONECT   20   21
CONECT   21   22   25   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   50
CONECT   25   26   27   51
CONECT   26   52
CONECT   27   28   29   53
CONECT   28   54
CONECT   29   30   55
CONECT   30   56
END
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SMILES for HMDB0059972 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=C(O)C=C1
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INCHI for HMDB0059972 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

InChI=1S/C18H26O12/c19-9(5-8-1-3-10(20)11(21)6-8)2-4-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h1,3,6,9,13-21,23-27H,2,4-5,7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valerate-O-methyl-O-glucuronideGenerator
{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acidGenerator
Chemical FormulaC18H26O12
Average Molecular Weight434.3918
Monoisotopic Molecular Weight434.142426296
IUPAC Name{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate
Traditional Name{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate
CAS Registry NumberNot Available
SMILES
OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C18H26O12/c19-9(5-8-1-3-10(20)11(21)6-8)2-4-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h1,3,6,9,13-21,23-27H,2,4-5,7H2
InChI KeyKRZPFELARLSRKT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Carbonyl hydrate
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.82 g/LALOGPS
logP-1.3ALOGPS
logP-1.6ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.43ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area206.6 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity96.11 m³·mol⁻¹ChemAxon
Polarizability42.63 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+198.08331661259
DarkChem[M-H]-192.32731661259
DeepCCS[M+H]+192.70130932474
DeepCCS[M-H]-190.34330932474
DeepCCS[M-2H]-224.52930932474
DeepCCS[M+Na]+199.75730932474
AllCCS[M+H]+199.832859911
AllCCS[M+H-H2O]+197.532859911
AllCCS[M+NH4]+201.932859911
AllCCS[M+Na]+202.532859911
AllCCS[M-H]-195.532859911
AllCCS[M+Na-2H]-196.332859911
AllCCS[M+HCOO]-197.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronideOC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=C(O)C=C15529.8Standard polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronideOC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=C(O)C=C13742.1Standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronideOC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=C(O)C=C13828.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TMS,isomer #1C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC=C(O)C(O)=C13885.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TMS,isomer #2C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O3931.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(O)C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC1C(O)O3889.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TMS,isomer #4C[Si](C)(C)OC1C(O)C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC(C(O)O)C1O3882.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TMS,isomer #5C[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC(C(O)O)C(O)C1O3894.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TMS,isomer #6C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)=CC=C1O3860.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TMS,isomer #7C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)C=C1O3894.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #1C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O)C(O)C1O)CC1=CC=C(O)C(O)=C13839.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #10C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O3877.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #11C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O3854.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #12C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C3872.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #13C[Si](C)(C)OC1C(O)C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC(C(O)O)C1O[Si](C)(C)C3844.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #14C[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC(C(O)O)C(O[Si](C)(C)C)C1O3842.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #15C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O)C=C1O3780.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #16C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O3750.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #17C[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC(C(O)O)C(O)C1O[Si](C)(C)C3857.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #18C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O)C=C1O3750.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #19C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O3723.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #2C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C)C(O)C1O)CC1=CC=C(O)C(O)=C13813.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #20C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C)C=C1O3798.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #21C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O3771.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #22C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)C=C1O[Si](C)(C)C3815.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #3C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O[Si](C)(C)C)C1O)CC1=CC=C(O)C(O)=C13798.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #4C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C13825.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #5C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)O[Si](C)(C)C)C=C1O3772.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #6C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)O[Si](C)(C)C)=CC=C1O3747.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #7C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O3881.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #8C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O)C=C1O3834.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #9C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O3800.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #1C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C1O)CC1=CC=C(O)C(O)=C13735.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #10C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)=CC=C1O3625.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #11C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C13745.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #12C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1O3628.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #13C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC=C1O3604.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #14C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O3657.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #15C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3636.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #16C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C3686.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #17C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)C=C1O3720.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #18C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O3681.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #19C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O3802.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #2C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CC1=CC=C(O)C(O)=C13750.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #20C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O3788.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #21C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C3796.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #22C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1O3696.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #23C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1O3670.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #24C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1O3707.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #25C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O)C=C1O[Si](C)(C)C3738.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #26C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O3668.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #27C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O3646.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #28C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O3682.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #29C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3813.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #3C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CC1=CC=C(O)C(O)=C13734.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #30C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3809.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #31C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3803.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #32C[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC(C(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3796.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #33C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O3673.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #34C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O3646.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #35C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O3681.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #36C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O3651.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #37C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C3706.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #38C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O3687.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #39C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O3661.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #4C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C13760.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #40C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C3669.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #41C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3716.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #5C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C)C=C1O3666.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #6C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C)=CC=C1O3638.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #7C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC1=CC=C(O)C(O)=C13729.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #8C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C13743.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #9C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C=C1O3648.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #1C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CC1=CC=C(O)C(O)=C13649.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #10C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C13682.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #11C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1O3555.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #12C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC=C1O3533.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #13C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O3578.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #14C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3560.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #15C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C3602.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #16C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C13672.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #17C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1O3569.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #18C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC=C1O3541.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #19C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O3576.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #2C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CC1=CC=C(O)C(O)=C13615.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #20C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3552.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #21C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C3611.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #22C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O3573.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #23C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3551.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #24C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C3590.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #25C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C3623.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #26C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1O3587.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #27C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1O3571.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #28C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1O3607.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #29C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)C=C1O[Si](C)(C)C3649.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #3C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C13671.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #30C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O3567.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #31C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O3553.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #32C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O3586.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #33C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3738.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #34C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3773.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #35C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3730.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #36C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O3597.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #37C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O3604.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #38C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C3638.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #39C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O3609.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #4C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C)C=C1O3546.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #40C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C3618.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #41C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3659.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #42C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O3575.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #43C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O3585.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #44C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O3590.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #45C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3759.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #46C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O3608.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #47C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O3584.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #48C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C3636.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #49C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3643.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #5C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C)=CC=C1O3525.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #50C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3645.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #6C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC1=CC=C(O)C(O)=C13664.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #7C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C13686.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #8C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C=C1O3559.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #9C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)=CC=C1O3536.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #1C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC1=CC=C(O)C(O)=C13591.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #10C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C3540.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #11C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C13628.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #12C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1O3503.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #13C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC=C1O3479.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #14C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O3521.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #15C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3501.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #16C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C3529.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #17C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O3513.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #18C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3489.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #19C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C3533.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #2C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C13645.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #20C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C3553.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #21C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O3520.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #22C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3496.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #23C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C3557.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #24C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C3560.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #25C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C3559.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #26C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O3534.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #27C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O3568.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #28C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C3583.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #29C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O3548.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #3C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C=C1O3509.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #30C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C3567.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #31C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3607.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #32C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O3508.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #33C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O3546.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #34C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O3522.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #35C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3721.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #36C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O3550.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #37C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C3578.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #38C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3597.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #39C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3593.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #4C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)=CC=C1O3486.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #40C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O3530.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #41C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3605.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #5C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C13606.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #6C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1O3499.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #7C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC=C1O3473.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #8C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O3523.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #9C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3500.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #1C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C13585.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #10C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C3529.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #11C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O3456.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #12C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3438.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #13C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C3484.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #14C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C3506.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #15C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C3497.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #16C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C3506.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #17C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O3506.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #18C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C3532.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #19C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3557.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1O3467.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #20C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3548.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #21C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O3486.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #22C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C3537.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #3C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC=C1O3444.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #4C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O3503.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #5C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3477.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #6C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C3507.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #7C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O3483.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #8C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O3456.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #9C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C3508.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC=C(O)C(O)=C14151.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O4167.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC1C(O)O4145.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(O)C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC(C(O)O)C1O4143.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC(C(O)O)C(O)C1O4151.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)=CC=C1O4113.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)C=C1O4149.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CC1=CC=C(O)C(O)=C14274.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4294.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4284.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4283.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(O)C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC(C(O)O)C1O[Si](C)(C)C(C)(C)C4268.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C1O4276.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O4251.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O4202.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC(C(O)O)C(O)C1O[Si](C)(C)C(C)(C)C4282.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O4248.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O4194.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC1=CC=C(O)C(O)=C14247.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O4257.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O4214.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C4270.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC1=CC=C(O)C(O)=C14236.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C14261.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1O4265.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC=C1O4223.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O4324.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1O4272.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O4224.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CC1=CC=C(O)C(O)=C14380.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC=C1O4322.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C14352.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)C=C1O4380.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=CC=C1O4333.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O4363.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O4309.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4384.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1O4391.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O4334.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4408.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC1=CC=C(O)C(O)=C14353.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4395.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4392.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O4362.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O4382.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O4361.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C4381.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O4305.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O4315.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O4306.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4393.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC1=CC=C(O)C(O)=C14348.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4396.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4384.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4381.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O4366.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O4312.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O4352.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #36CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O4293.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #37CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C4357.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #38CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O4370.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #39CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O4315.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C14370.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #40CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C4360.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #41CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4358.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1O4387.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC=C1O4330.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC1=CC=C(O)C(O)=C14335.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C14343.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1O4372.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC1=CC=C(O)C(O)=C14434.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C14442.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)C=C1O4528.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=CC=C1O4468.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O4505.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O4440.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4482.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C14448.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)C=C1O4510.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=CC=C1O4449.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O4496.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC1=CC=C(O)C(O)=C14428.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O4435.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4491.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O4508.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O4448.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4508.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4481.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O4489.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O4512.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O4490.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C4486.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C14456.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O4426.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O4446.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O4434.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4502.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4529.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4487.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #36CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O4510.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #37CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O4506.7Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #38CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C4473.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #39CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O4517.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1O4489.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #40CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C4498.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #41CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4479.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #42CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O4444.1Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #43CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O4438.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #44CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O4451.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #45CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4499.2Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #46CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O4502.9Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #47CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O4434.0Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #48CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C4486.6Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #49CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4469.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC=C1O4423.8Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #50CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4487.3Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC1=CC=C(O)C(O)=C14424.4Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C14441.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1O4500.5Semi standard non polar33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC=C1O4436.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00r2-9823300000-5346a972bb5ef897bb802017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide GC-MS (3 TMS) - 70eV, Positivesplash10-0fa6-3592115000-2d8582272b3be0f7b4122017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 10V, Positive-QTOFsplash10-0a6r-0590200000-750b3651fe12a5cc5d072017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 20V, Positive-QTOFsplash10-0a4i-2890100000-f3bf4d6327896631f04c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 40V, Positive-QTOFsplash10-0a4r-4930000000-598c069c5f10c48712c72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 10V, Negative-QTOFsplash10-0a4r-1291200000-f723c8ccf2c013c483832017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 20V, Negative-QTOFsplash10-0a71-3891100000-2f86046cd68f778001ff2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 40V, Negative-QTOFsplash10-0a4r-9770000000-552c08fe92653d5ebf5c2017-10-06Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124202071
PDB IDNot Available
ChEBI ID88689
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]